tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate

C37H43N5O5 — CID 135019893

IUPACtert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate
SMILESCCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]n1
InChIInChI=1S/C37H43N5O5/c1-6-23(2)33(40-35(44)46-22-29-27-18-12-10-16-25(27)26-17-11-13-19-28(26)29)34(43)39-32-21-31(41-42-32)30(20-24-14-8-7-9-15-24)38-36(45)47-37(3,4)5/h7-19,21,23,29-30,33H,6,20,22H2,1-5H3,(H,38,45)(H,40,44)(H2,39,41,42,43)/t23?,30-,33-/m0/s1
InChIKeyIGERTBNQIRLFAG-HRJZXKGSSA-N
MW637.78 g/mol
LogP7.11
Rot. Bonds11

About tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate (PubChem CID 135019893) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate
PubChem CID135019893
Molecular FormulaC37H43N5O5
Molecular Weight637.78 g/mol
Exact Mass637.33
IUPAC Nametert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate
SMILESCCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]n1
InChIInChI=1S/C37H43N5O5/c1-6-23(2)33(40-35(44)46-22-29-27-18-12-10-16-25(27)26-17-11-13-19-28(26)29)34(43)39-32-21-31(41-42-32)30(20-24-14-8-7-9-15-24)38-36(45)47-37(3,4)5/h7-19,21,23,29-30,33H,6,20,22H2,1-5H3,(H,38,45)(H,40,44)(H2,39,41,42,43)/t23?,30-,33-/m0/s1
InChIKeyIGERTBNQIRLFAG-HRJZXKGSSA-N
XLogP7.11
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[3-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylethyl]-1,2-oxazol-5-yl]ethyl]carbamate
CID 139228477
2-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]-3-phenylpropanoic acid
CID 175108731
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
CID 161408361
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
CID 167264328
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate (CID 135019893) is tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate is CCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1cc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[nH]n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate?
The InChIKey is IGERTBNQIRLFAG-HRJZXKGSSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-6-23(2)33(40-35(44)46-22-29-27-18-12-10-16-25(27)26-17-11-13-19-28(26)29)34(43)39-32-21-31(41-42-32)30(20-24-14-8-7-9-15-24)38-36(45)47-37(3,4)5/h7-19,21,23,29-30,33H,6,20,22H2,1-5H3,(H,38,45)(H,40,44)(H2,39,41,42,43)/t23?,30-,33-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate has a molecular weight of 637.78 g/mol, XLogP of 7.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-1H-pyrazol-5-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 135019893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).